Dear Lyudmila and WIEN2k users, I have checked again upto 64 iterations. I am also sending the following as asked by you:
[saurabh@saurabh FeU]$ grep :ENE *scf :ENE : *WARNING** TOTAL ENERGY IN Ry = -159089.39217626 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159086.09610878 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159085.32936007 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.21468382 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.48594698 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.87845963 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159089.01676980 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.70706329 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.62386635 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159090.02281261 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.32506291 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.76083777 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.93957126 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.38357283 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.15093521 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.93271198 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.17281432 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.19637849 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.49787852 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.68133554 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.15574792 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.20508811 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31031518 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.21978232 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.38466238 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29712324 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33311794 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29393245 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.35667366 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.30180829 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.26393691 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.30822985 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.87669413 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31124152 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34341363 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.89826789 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29702820 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.88481686 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.71943133 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31318555 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31177923 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.73110585 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31221926 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31977537 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.32276539 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33717281 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34003892 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.35024630 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33780843 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34748748 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34434571 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34328455 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92136281 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92127435 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34231076 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92218172 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75525562 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33716727 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33677992 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33732900 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33833102 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.91944540 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33649710 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75449134 [saurabh@saurabh FeU]$ grep :DIS *scf :DIS : CHARGE DISTANCE ( 1.3414096 for atom 2 spin 2) 2.5776712 :DIS : CHARGE DISTANCE ( 1.2215741 for atom 2 spin 2) 1.7740714 :DIS : CHARGE DISTANCE ( 0.8319822 for atom 1 spin 2) 1.6414840 :DIS : CHARGE DISTANCE ( 1.7356160 for atom 5 spin 2) 1.7393034 :DIS : CHARGE DISTANCE ( 1.6453278 for atom 4 spin 2) 1.5403896 :DIS : CHARGE DISTANCE ( 2.1658827 for atom 3 spin 2) 1.6180771 :DIS : CHARGE DISTANCE ( 1.4972598 for atom 1 spin 2) 1.2023827 :DIS : CHARGE DISTANCE ( 3.9107567 for atom 1 spin 1) 1.3653936 :DIS : CHARGE DISTANCE ( 2.0693849 for atom 1 spin 2) 0.7523788 :DIS : CHARGE DISTANCE ( 3.1500201 for atom 2 spin 2) 0.9551562 :DIS : CHARGE DISTANCE ( 1.3699557 for atom 2 spin 2) 0.6152382 :DIS : CHARGE DISTANCE ( 3.0861797 for atom 1 spin 2) 1.3070543 :DIS : CHARGE DISTANCE ( 1.4546691 for atom 1 spin 2) 0.6921108 :DIS : CHARGE DISTANCE ( 2.1968167 for atom 1 spin 2) 0.7836029 :DIS : CHARGE DISTANCE ( 2.7715377 for atom 3 spin 2) 1.1129721 :DIS : CHARGE DISTANCE ( 1.5739055 for atom 1 spin 2) 0.6255912 :DIS : CHARGE DISTANCE ( 1.1139758 for atom 2 spin 2) 0.5553797 :DIS : CHARGE DISTANCE ( 1.3013216 for atom 1 spin 2) 0.3907063 :DIS : CHARGE DISTANCE ( 1.5196196 for atom 1 spin 2) 0.5321850 :DIS : CHARGE DISTANCE ( 1.5139959 for atom 1 spin 2) 0.4580162 :DIS : CHARGE DISTANCE ( 1.3839741 for atom 1 spin 2) 0.3048284 :DIS : CHARGE DISTANCE ( 1.3558955 for atom 1 spin 2) 0.3333227 :DIS : CHARGE DISTANCE ( 1.3218664 for atom 1 spin 2) 0.3636732 :DIS : CHARGE DISTANCE ( 1.1717600 for atom 1 spin 2) 0.2324876 :DIS : CHARGE DISTANCE ( 0.9498828 for atom 4 spin 2) 0.3634782 :DIS : CHARGE DISTANCE ( 0.9373899 for atom 1 spin 2) 0.2553171 :DIS : CHARGE DISTANCE ( 1.0501796 for atom 5 spin 1) 0.2647535 :DIS : CHARGE DISTANCE ( 0.6055926 for atom 5 spin 1) 0.2080938 :DIS : CHARGE DISTANCE ( 1.6903813 for atom 1 spin 2) 0.2354046 :DIS : CHARGE DISTANCE ( 0.8468032 for atom 1 spin 2) 0.2116433 :DIS : CHARGE DISTANCE ( 0.5144330 for atom 2 spin 2) 0.1078048 :DIS : CHARGE DISTANCE ( 0.7603326 for atom 2 spin 2) 0.1519004 :DIS : CHARGE DISTANCE ( 0.8541903 for atom 5 spin 1) 0.1369475 :DIS : CHARGE DISTANCE ( 0.8351848 for atom 5 spin 1) 0.1247073 :DIS : CHARGE DISTANCE ( 0.6994333 for atom 1 spin 2) 0.1865763 :DIS : CHARGE DISTANCE ( 0.7194621 for atom 1 spin 2) 0.1532820 :DIS : CHARGE DISTANCE ( 0.4482161 for atom 1 spin 2) 0.0705879 :DIS : CHARGE DISTANCE ( 0.4945425 for atom 2 spin 2) 0.1019507 :DIS : CHARGE DISTANCE ( 0.4988562 for atom 5 spin 1) 0.0758480 :DIS : CHARGE DISTANCE ( 0.4432177 for atom 5 spin 1) 0.1106962 :DIS : CHARGE DISTANCE ( 0.5462279 for atom 1 spin 2) 0.1024210 :DIS : CHARGE DISTANCE ( 0.4038258 for atom 2 spin 2) 0.0868096 :DIS : CHARGE DISTANCE ( 0.3554310 for atom 2 spin 2) 0.0768087 :DIS : CHARGE DISTANCE ( 0.3553823 for atom 1 spin 2) 0.0880613 :DIS : CHARGE DISTANCE ( 0.3250478 for atom 2 spin 2) 0.0521360 :DIS : CHARGE DISTANCE ( 0.6486072 for atom 1 spin 2) 0.1051701 :DIS : CHARGE DISTANCE ( 0.6963550 for atom 1 spin 2) 0.0985459 :DIS : CHARGE DISTANCE ( 0.6251111 for atom 1 spin 2) 0.1357778 :DIS : CHARGE DISTANCE ( 0.4124010 for atom 1 spin 2) 0.0789548 :DIS : CHARGE DISTANCE ( 0.3634516 for atom 4 spin 2) 0.1113569 :DIS : CHARGE DISTANCE ( 0.3734161 for atom 4 spin 2) 0.1021715 :DIS : CHARGE DISTANCE ( 0.4302611 for atom 1 spin 2) 0.0909514 :DIS : CHARGE DISTANCE ( 0.2490504 for atom 1 spin 2) 0.0453685 :DIS : CHARGE DISTANCE ( 0.2292764 for atom 1 spin 2) 0.0462763 :DIS : CHARGE DISTANCE ( 0.4592598 for atom 1 spin 2) 0.0855896 :DIS : CHARGE DISTANCE ( 0.3099355 for atom 2 spin 2) 0.0527372 :DIS : CHARGE DISTANCE ( 0.3366432 for atom 1 spin 2) 0.0691011 :DIS : CHARGE DISTANCE ( 0.2549899 for atom 2 spin 2) 0.0317993 :DIS : CHARGE DISTANCE ( 0.1212700 for atom 1 spin 2) 0.0274484 :DIS : CHARGE DISTANCE ( 0.2982486 for atom 2 spin 2) 0.0343413 :DIS : CHARGE DISTANCE ( 0.3427147 for atom 2 spin 2) 0.0821098 :DIS : CHARGE DISTANCE ( 0.1112269 for atom 3 spin 2) 0.0275169 :DIS : CHARGE DISTANCE ( 0.0670854 for atom 2 spin 2) 0.0235317 :DIS : CHARGE DISTANCE ( 0.3356179 for atom 1 spin 2) 0.0444415 [saurabh@saurabh FeU]$ grep :MMI001 *scf :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.70383 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.71861 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.83713 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.81922 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.82596 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.78941 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.65164 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.51790 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.25652 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.16053 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29878 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.11552 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.22798 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.09840 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.06399 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.14794 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.14131 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.22672 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.20855 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24260 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.33290 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.43952 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.50350 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.79117 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.83088 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.12385 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.12159 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.23613 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.14764 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.18907 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.29881 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.26396 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.35928 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.35253 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.35457 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.29214 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.36683 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.33024 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.30716 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.32775 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.28464 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.28211 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.24447 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21850 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.13605 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.12185 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.16243 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.17961 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.22667 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.20625 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.20210 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21474 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21710 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21261 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.23052 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.23873 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.24424 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.24166 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.23252 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21902 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21587 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.20861 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.20448 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21017 [saurabh@saurabh FeU]$ grep :MMI005 *scf :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.31753 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.32624 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.38126 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.35870 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.40217 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.50509 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.69224 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.66826 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.63932 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.47899 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.46617 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.29874 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.24117 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.98595 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.99055 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.94526 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.83472 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.82154 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.72243 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.65964 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.61545 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.52957 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.56361 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.44370 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.54067 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.57362 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.59970 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.71014 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.71689 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.84138 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.89552 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.01498 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.18413 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.29162 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.47612 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.51726 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.82736 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.73463 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.93409 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.11749 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.06808 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.05524 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.40371 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.55958 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.61929 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.62949 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.91424 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.81999 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.83727 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.88103 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.91823 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95499 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95095 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95097 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.96770 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.97922 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.96447 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95954 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.96862 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95385 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95381 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.96169 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95827 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95478 [saurabh@saurabh FeU]$ With regards, Saurabh Samant On Tue, Mar 3, 2015 at 4:31 PM, Lyudmila Dobysheva <lyuk...@mail.ru> wrote: > On 03.03.2015 10:56, Lyudmila Dobysheva wrote: > > I meant: >> >> grep :DIS *scf >> grep :ENE *scf >> grep :MMI001 *scf >> grep :MMI005 *scf > > > Best wishes > Lyudmila Dobysheva > ------------------------------------------------------------------ > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > ------------------------------------------------------------------ > Tel.:7(3412) 432045(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > ------------------------------------------------------------------ > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html